| Canonical Smiles | C1=CC(=CC=C1SC2=C(C=C(C=C2)N)C#N)Cl |
|---|---|
| IUPAC Name | 5-amino-2-(4-chlorophenyl)sulfanylbenzonitrile |
| InChIKey | RXFCFVUSGXCZPN-UHFFFAOYSA-N |
| INCHI | 1S/C13H9ClN2S/c14-10-1-4-12(5-2-10)17-13-6-3-11(16)7-9(13)8-15/h1-7H,16H2 |
| Isomeric SMILES | C1=CC(=CC=C1SC2=C(C=C(C=C2)N)C#N)Cl |
| PubChem CID | 1471783 |
| Molecular Weight | 260.75 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylthioethers |
| Alternative Parents | Thiophenol ethers Benzonitriles Aniline and substituted anilines Chlorobenzenes Aryl chlorides Sulfenyl compounds Nitriles Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diarylthioether - Benzonitrile - Aniline or substituted anilines - Thiophenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Nitrile - Carbonitrile - Sulfenyl compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Primary amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. |
| External Descriptors | Not available |
| Molecular Weight | 260.740 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 260.017 Da |
| Monoisotopic Mass | 260.017 Da |
| Topological Polar Surface Area | 75.100 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 293.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![5-Amino-2-[(4-chlorophenyl)sulfanyl]benzenecarbonitrile - ≥90% , CAS No.303147-71-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)